Isobutyl acetate
- Formula: C6H12O2
- Molecular weight: 116.1583
- IUPAC Standard InChI: InChI=1S/C6H12O2/c1-5(2)4-8-6(3)7/h5H,4H2,1-3H3
- IUPAC Standard InChIKey: GJRQTCIYDGXPES-UHFFFAOYSA-N
- CAS Registry Number: 110-19-0
- Chemical structure:
This structure is also available as a 2d Mol file or as a computed 3d SD file
The 3d structure may be viewed using Java or Javascript. - Other names: Acetic acid, 2-methylpropyl ester; Acetic acid, isobutyl ester; β-Methylpropyl ethanoate; 2-Methylpropyl acetate; 2-Methyl-1-propyl acetate; Acetate d'isobutyle; Isobutyl ethanoate; 2-Methylpropyl ethanoate; Isobutylester kyseliny octove; UN 1213; 2-Methyl-1-propanol, acetate; i-Butyl acetate; NSC 8035; Isobutyl acetate fcc
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Van Den Dool and Kratz RI, polar column, temperature ramp
Go To: Top, References, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director
| Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
|---|---|---|---|---|---|
| Active phase | DB-Wax | DB-Wax | CP-Wax 52CB | DB-Wax | DB-Wax |
| Column length (m) | 60. | 30. | 60. | 30. | 30. |
| Carrier gas | He | He | He | He | |
| Substrate | |||||
| Column diameter (mm) | 0.25 | 0.32 | 0.25 | 0.25 | 0.32 |
| Phase thickness (μm) | 0.25 | 0.5 | 0.25 | 0.25 | 0.5 |
| Tstart (C) | 40. | 40. | 40. | 50. | 40. |
| Tend (C) | 265. | 265. | 250. | 220. | 200. |
| Heat rate (K/min) | 7. | 7. | 4. | 4. | 5. |
| Initial hold (min) | 4. | 3. | |||
| Final hold (min) | 5. | 5. | 20. | 8. | |
| I | 1029. | 1005. | 1017. | 1000. | 1031. |
| Reference | Gurbuz O., Rouseff J.M., et al., 2006 | Gurbuz O., Rouseff J.M., et al., 2006 | Kourkoutas, Elmore, et al., 2006 | Osorio, Alarcon, et al., 2006 | Petka, Ferreira, et al., 2006 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
| Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
|---|---|---|---|---|---|
| Active phase | Stabilwax | DB-Wax | DB-Wax | DB-Wax | Carbowax |
| Column length (m) | 30. | 30. | 30. | 30. | 60. |
| Carrier gas | N2 | H2 | He | He | He |
| Substrate | |||||
| Column diameter (mm) | 0.32 | 0.25 | 0.25 | 0.25 | 0.25 |
| Phase thickness (μm) | 1. | 0.25 | 0.25 | 0.25 | 0.5 |
| Tstart (C) | 40. | 40. | 40. | 40. | 50. |
| Tend (C) | 230. | 250. | 240. | 240. | 250. |
| Heat rate (K/min) | 4. | 3. | 6. | 6. | 5. |
| Initial hold (min) | 2. | 3. | 10. | 10. | 10. |
| Final hold (min) | 10. | 20. | 25. | 25. | 10. |
| I | 1029. | 1022. | 1002. | 1007. | 1027. |
| Reference | Fang and Qian, 2005 | Aubert and Bourger, 2004 | Varming, Andersen, et al., 2004 | Varming, Petersen, et al., 2004 | Censullo, Jones, et al., 2003 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
| Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
|---|---|---|---|---|---|
| Active phase | AT-Wax | AT-Wax | DB-FFAP | HP-Wax | CP-Wax 52CB |
| Column length (m) | 60. | 60. | 30. | 50. | 50. |
| Carrier gas | He | He | H2 | He | H2 |
| Substrate | |||||
| Column diameter (mm) | 0.32 | 0.32 | 0.32 | 0.2 | 0.23 |
| Phase thickness (μm) | 0.25 | 0.25 | 0.25 | 0.4 | 0.12 |
| Tstart (C) | 65. | 65. | 40. | 30. | 50. |
| Tend (C) | 250. | 250. | 240. | 220. | 200. |
| Heat rate (K/min) | 2. | 2. | 5. | 5. | 1.5 |
| Initial hold (min) | 10. | 10. | 2. | 1. | 10. |
| Final hold (min) | 60. | 60. | 30. | 10. | |
| I | 989. | 986. | 1014. | 993. | 1012. |
| Reference | Pino and Marbot, 2001 | Pino, Marbot, et al., 2001 | Charles, Martin, et al., 2000 | Christensen, Jakobsen, et al., 1997 | Chyau, Mau, et al., 1996 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
| Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
|---|---|---|---|---|---|
| Active phase | DB-Wax | DB-Wax | DB-Wax | OV-351 | OV-351 |
| Column length (m) | 60. | 60. | 30. | 25. | 25. |
| Carrier gas | He | He | He | ||
| Substrate | |||||
| Column diameter (mm) | 0.25 | 0.25 | 0.25 | 0.32 | 0.32 |
| Phase thickness (μm) | |||||
| Tstart (C) | 40. | 35. | 40. | 50. | 50. |
| Tend (C) | 200. | 180. | 200. | ||
| Heat rate (K/min) | 3. | 3. | 2. | 6. | 6. |
| Initial hold (min) | 5. | 5. | 10. | ||
| Final hold (min) | |||||
| I | 1013. | 1019. | 1011. | 1009. | 1009. |
| Reference | Sumitani, Suekane, et al., 1994 | Stashenko, Macku, et al., 1992 | Umano, Hagi, et al., 1992 | Korhonen, 1984 | Korhonen, 1984 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
| Column type | Capillary | Packed |
|---|---|---|
| Active phase | Carbowax 20M | Carbowax 20M |
| Column length (m) | ||
| Carrier gas | He | |
| Substrate | Celite 545 | |
| Column diameter (mm) | ||
| Phase thickness (μm) | ||
| Tstart (C) | 50. | 75. |
| Tend (C) | 160. | 228. |
| Heat rate (K/min) | 1. | 4.6 |
| Initial hold (min) | 10. | |
| Final hold (min) | ||
| I | 1012. | 1002. |
| Reference | Chen, Kuo, et al., 1982 | van den Dool and Kratz, 1963 |
| Comment | MSDC-RI | MSDC-RI |
References
Go To: Top, Van Den Dool and Kratz RI, polar column, temperature ramp, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Gurbuz O., Rouseff J.M., et al., 2006
Gurbuz O.; Rouseff J.M.; Rouseff R.L.,
Comparison of aroma volatiles in commercial Merlot and Cabernet Sauvignon wines using gas chromatography - Olfactometry and gas chromatography - Mass spectrometry,
J. Agric. Food Chem., 2006, 54, 11, 3990-3996, https://doi.org/10.1021/jf053278p
. [all data]
Kourkoutas, Elmore, et al., 2006
Kourkoutas, D.; Elmore, J.S.; Mottram, D.S.,
Comparison of the volatile compositions and flavour properties of cantaloupe, Galia and honeydew muskmelons,
Food Chem., 2006, 97, 1, 95-102, https://doi.org/10.1016/j.foodchem.2005.03.026
. [all data]
Osorio, Alarcon, et al., 2006
Osorio, C.; Alarcon, M.; Moreno, C.; Bonilla, A.; Barrios, J.; Garzon, C.; Duque, C.,
Characterization of Odor-Active Volatiles in Champa ( Campomanesia lineatifolia R. P.),
J. Agric. Food Chem., 2006, 54, 2, 509-516, https://doi.org/10.1021/jf052098c
. [all data]
Petka, Ferreira, et al., 2006
Petka, J.; Ferreira, V.; González-Viñas, M.A.; Cacho, J.,
Sensory and Chemical Characterization of the Aroma of a White Wine Made with Devín Grapes,
J. Agric. Food Chem., 2006, 54, 3, 909-915, https://doi.org/10.1021/jf0518397
. [all data]
Fang and Qian, 2005
Fang, Y.; Qian, M.,
Aroma compounds in Oregon Pinot Noir wine determined by aroma extract dilution analysis (AEDA),
Flavour Fragr. J., 2005, 20, 1, 22-29, https://doi.org/10.1002/ffj.1551
. [all data]
Aubert and Bourger, 2004
Aubert, C.; Bourger, N.,
Investigation of volatiles in charentais cantaloupe melons (Cucumis melo Var. cantalupensis). Characterization of aroma constituents in some cultivars,
J. Agric. Food Chem., 2004, 52, 14, 4522-4528, https://doi.org/10.1021/jf049777s
. [all data]
Varming, Andersen, et al., 2004
Varming, C.; Andersen, M.L.; Poll, L.,
Influence of thermal treatment on black currant (Ribes nigrum L.) juice aroma,
J. Agric. Food Chem., 2004, 52, 25, 7628-7636, https://doi.org/10.1021/jf049435m
. [all data]
Varming, Petersen, et al., 2004
Varming, C.; Petersen, M.A.; Poll, L.,
Comparison of isolation methods for the determination of important aroma compounds in black currant (Ribes nigrum L.) juice, using nasal impact frequency profiling,
J. Agric. Food Chem., 2004, 52, 6, 1647-1652, https://doi.org/10.1021/jf035133t
. [all data]
Censullo, Jones, et al., 2003
Censullo, A.C.; Jones, D.R.; Wills, M.T.,
Speciation of the volatile organic compounds (VOCs) in solventborne aerosol coatings by solid phase microextraction-gas chromatography,
J. Coat. Technol., 2003, 75, 936, 47-53, https://doi.org/10.1007/BF02697922
. [all data]
Pino and Marbot, 2001
Pino, J.A.; Marbot, R.,
Volatile flavor constituents of acerola (Malpighia emarginata DC.) fruit,
J. Agric. Food Chem., 2001, 49, 12, 5880-5882, https://doi.org/10.1021/jf010270g
. [all data]
Pino, Marbot, et al., 2001
Pino, J.A.; Marbot, R.; Vázquez, C.,
Characterization of volatiles in strawberry guava (Psidium cattleianum Sabine) fruit,
J. Agric. Food Chem., 2001, 49, 12, 5883-5887, https://doi.org/10.1021/jf010414r
. [all data]
Charles, Martin, et al., 2000
Charles, M.; Martin, B.; Ginies, C.; Etievant, P.; Coste, G.; Guichard, E.,
Potent aroma compounds of two red wine vinegars,
J. Agric. Food Chem., 2000, 48, 1, 70-77, https://doi.org/10.1021/jf9905424
. [all data]
Christensen, Jakobsen, et al., 1997
Christensen, L.P.; Jakobsen, H.B.; Kristiansen, K.; Møller, J.,
Volatiles emitted from flowers of γ-radiated and nonradiated Jasminum polyanthum Franch. in Situ,
J. Agric. Food Chem., 1997, 45, 6, 2199-2203, https://doi.org/10.1021/jf960961q
. [all data]
Chyau, Mau, et al., 1996
Chyau, C.-C.; Mau, J.-L.; Wu, C.-M.,
Characteristics of the steam-distilled oil and carbon dioxide extract of Zanthoxylum simulans and fruits,
J. Agric. Food Chem., 1996, 44, 4, 1096-1099, https://doi.org/10.1021/jf950577d
. [all data]
Sumitani, Suekane, et al., 1994
Sumitani, H.; Suekane, S.; Nakatani, A.; Tatsuka, K.,
Changes in composition of volatile compounds in high pressure treated peach,
J. Agric. Food Chem., 1994, 42, 3, 785-790, https://doi.org/10.1021/jf00039a037
. [all data]
Stashenko, Macku, et al., 1992
Stashenko, H.; Macku, C.; Shibamato, T.,
Monitoring volatile chemicals formed from must during yeast fermentation,
J. Agric. Food Chem., 1992, 40, 11, 2257-2259, https://doi.org/10.1021/jf00023a040
. [all data]
Umano, Hagi, et al., 1992
Umano, K.; Hagi, Y.; Nakahara, K.; Shoji, A.; Shibamoto, T.,
Volatile constituents of green and ripened pineapple (Aanas comosus [L.] Merr.),
J. Agric. Food Chem., 1992, 40, 4, 599-603, https://doi.org/10.1021/jf00016a014
. [all data]
Korhonen, 1984
Korhonen, I.O.O.,
Gas-Liquid Chromatographic Analyses. XXV. Branched-Chain C3-C5 Alkyl Esters of Halogenated Acetic Acids,
J. Chromatogr., 1984, 288, 51-69, https://doi.org/10.1016/S0021-9673(01)93681-7
. [all data]
Chen, Kuo, et al., 1982
Chen, C.-C.; Kuo, M.-C.; Hwang, L.S.; Wu, J.S.-B.; Wu, C.-M.,
Headspace components of passion fruit juice,
J. Agric. Food Chem., 1982, 30, 6, 1211-1215, https://doi.org/10.1021/jf00114a052
. [all data]
van den Dool and Kratz, 1963
van den Dool, H.; Kratz, P. Dec.,
A generalization of the retention index system including linear temperature programmed gas-liquid partition chromatography,
J. Chromatogr., 1963, 11, 463-471, https://doi.org/10.1016/S0021-9673(01)80947-X
. [all data]
Notes
Go To: Top, Van Den Dool and Kratz RI, polar column, temperature ramp, References
- Symbols used in this document:
Tend Final temperature Tstart Initial temperature - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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